2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C24H19F2NO4 — CID 139561208

IUPAC2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1c(F)ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-20-6-5-17(23(26)19(20)12-27)18-10-14(9-16-7-8-30-24(16)18)13-31-21-4-2-1-3-15(21)11-22(28)29/h1-10H,11-13,27H2,(H,28,29)
InChIKeyFTBHQMAEQIRHOE-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.04
Rot. Bonds7

About 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561208) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561208
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1c(F)ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-20-6-5-17(23(26)19(20)12-27)18-10-14(9-16-7-8-30-24(16)18)13-31-21-4-2-1-3-15(21)11-22(28)29/h1-10H,11-13,27H2,(H,28,29)
InChIKeyFTBHQMAEQIRHOE-UHFFFAOYSA-N
XLogP5.04
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560751
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
2-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063
2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 153350753
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561208) is 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1c(F)ccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is FTBHQMAEQIRHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-20-6-5-17(23(26)19(20)12-27)18-10-14(9-16-7-8-30-24(16)18)13-31-21-4-2-1-3-15(21)11-22(28)29/h1-10H,11-13,27H2,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 423.42 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).